• Journal of the Korean Chemical Society
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• v.60 no.4
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• pp.225-234
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• 2016

The activity of 34 sulfonamide derivatives has been estimated by means of multiple linear regression (MLR), artificial neural network (ANN), simulated annealing (SA) and genetic algorithm (GA) techniques. These models were also utilized to select the most efficient subsets of descriptors in a cross-validation procedure for non-linear -log (IC50) prediction. The results obtained using GA-ANN were compared with MLR-MLR, MLR-ANN, SA-ANN and GA-ANN approaches. A high predictive ability was observed for the MLR-MLR, MLR-ANN, SA-ANN and MLR-GA models, with root mean sum square errors (RMSE) of 0.3958, 0.1006, 0.0359, 0.0326 and 0.0282 in gas phase and 0.2871, 0.0475, 0.0268, 0.0376 and 0.0097 in solvent, respectively (N=34). The results obtained using the GA-ANN method indicated that the activity of derivatives of sulfonamides depends on different parameters including DP03, BID, AAC, RDF035v, JGI9, TIE, R7e+, BELM6 descriptors in gas phase and Mor 32u, ESpm03d, RDF070v, ATS8m, MATS2e and R4p, L1u and R3m in solvent. In conclusion, the comparison of the quality of the ANN with different MLR models showed that ANN has a better predictive ability.

• Bulletin of the Korean Chemical Society
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• v.17 no.2
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• pp.147-152
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• 1996

To see the quantitative relationship between the structures of the C-7 substituted quinolones and their antibacterial activities, theoretical parameters such as the molecular van der Waals volume, surface area and some electrostatic parameters based on the molecular electrostatic potential, which represent lipophilicity, and some quantum mechanical parameters are introduced as descriptors. The sixteen substituted quinolone derivatives and twenty bacteria are used for the study. It is found that the QSARs of C-7 substituted quinolones are obtained for eleven bacteria and our descriptors are more useful for Gram positive organisms than negative ones. It is also shown that molecular surface area (or molecular Waals volume) of the C-7 substituent and net charge of C-7 atom of the quinolones are the descriptors of utmost importance.

• Journal of applied mathematics & informatics
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• v.34 no.3_4
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• pp.319-330
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• 2016

The hyper-Zagreb index HM(G) of a simple graph G is defined as the sum of the terms (d_u+d_v)² over all edges uv of G, where d_u denotes the degree of the vertex u of G. In this paper, we present several upper and lower bounds on the hyper-Zagreb index in terms of some molecular structural parameters and relate this index to various well-known molecular descriptors.

• International Journal of CAD/CAM
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• v.6 no.1
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• pp.99-104
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• 2006

Engineering graph plays an important role in design and manufacture, such as architecture, machinery, manufacture, military. However, almost no persons consider the security and copyright of two-dimensional engineering graph. A novel method for two-dimensional engineering graph watermark based U system is proposed in this paper. Watermarks generated by this technique can be successfully extracted even after rotation, translation and scaling transform.

• The Journal of Korean Association of Computer Education
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• v.7 no.5
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• pp.111-120
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• 2004

The MPEG-7 standard defines a set of descriptors that extracts low-level features such as color, texture and object shape from an image and generates metadata in order to represent these extracted information. But the matching performance for image mining ma y not be satisfactory by u sing only on e of these features. Rather than by combining these features we can achieve a better query performance. In this paper we propose a new image retrieval technique for image mining that combines the features extracted from MPEG-7 visual color and texture descriptors. Specifically, we use only some specifications of Scalable Color Descriptor (SCD) and Non-Homogeneous Texture Descriptor also known as Edge Histogram Descriptor (EHD) for the implementation of the color and edge histograms respectively. MPEG-7 standard defines $l_{1}$-norm based matching in EHD and SCD. But in our approach, for distance measurement, we achieve a better result by using cosine similarity coefficient for color histograms and Euclidean distance for edge histograms. Our approach toward this system is more experimental based than hypothetical.